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Ba2GePdAu6

Alexandria ALEX

Alex-ID: agm004921965 · Space group: R-3m (#166)

Basic Information

Formula
Ba2GePdAu6
Alex-ID
agm004921965
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.42
ų
Cell a
6.8356
Å
Cell b
7.4913
Å
Cell c
6.8238
Å
α angle
63.07
°
β angle
59.88
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GePdAu6
Ba
2.00 · 20.0%
Ge
1.00 · 10.0%
Pd
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-37.9817
eV
Raw total energy
-37.9817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.1684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

BaAu2 BaAu5 GePd

Computed at

2022-07-23 10:36:50.770640

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004921965).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004921965
data_agm004921965
_cell_length_a     6.83558
_cell_length_b     7.49127
_cell_length_c     6.82385
_cell_angle_alpha  63.07147
_cell_angle_beta   59.88445
_cell_angle_gamma  90.05648
_cell_volume       257.41934
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.71943 0.16033 0.56070 1.00000
  Ba2 Ba 0.28057 0.83967 0.43930 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 1.00000 0.00000 1.00000
  Au1 Au 0.25052 0.32682 0.49844 1.00000
  Au2 Au 0.75021 0.67262 0.07521 1.00000
  Au3 Au 0.17616 0.67413 0.07394 1.00000
  Au4 Au 0.82384 0.32587 0.92607 1.00000
  Au5 Au 0.24979 0.32737 0.92479 1.00000
  Au6 Au 0.74948 0.67318 0.50156 1.00000
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